6,10-Dimethyl-5-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2'-one
| Internal ID | b349d483-eed3-4583-ba81-41c82bfbb379 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes |
| IUPAC Name | 6,10-dimethyl-5-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2'-one |
| SMILES (Canonical) | CC1C2=CCC3(C(C2C4C(C15CCC(=O)O5)O4)CCC3C(C)C6CC7(C(OC(O6)(O7)C8=CN=CC=C8)(C)C)C)C |
| SMILES (Isomeric) | CC1C2=CCC3(C(C2C4C(C15CCC(=O)O5)O4)CCC3C(C)C6CC7(C(OC(O6)(O7)C8=CN=CC=C8)(C)C)C)C |
| InChI | InChI=1S/C33H43NO6/c1-18(24-16-31(6)29(3,4)39-33(37-24,40-31)20-8-7-15-34-17-20)22-9-10-23-26-21(11-13-30(22,23)5)19(2)32(28-27(26)36-28)14-12-25(35)38-32/h7-8,11,15,17-19,22-24,26-28H,9-10,12-14,16H2,1-6H3 |
| InChI Key | BJKGLGPBYJCOBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H43NO6 |
| Molecular Weight | 549.70 g/mol |
| Exact Mass | 549.30903809 g/mol |
| Topological Polar Surface Area (TPSA) | 79.40 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 6,10-Dimethyl-5-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/a9e97220-864e-11ee-979d-b9669622594a.jpg "2D Structure of 6,10-Dimethyl-5-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 98.44% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.54% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.75% | 97.25% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 93.06% | 91.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.65% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.17% | 97.79% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.68% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.26% | 95.89% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 89.55% | 97.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.97% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.14% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.02% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.34% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.23% | 91.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.81% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.52% | 93.10% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.05% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.91% | 80.96% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.79% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.59% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Petunia integrifolia |
| PubChem | 4527642 |
| LOTUS | LTS0116059 |
| wikiData | Q104937136 |